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Standard QC test suite #2

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dgasmith opened this issue Aug 18, 2018 · 1 comment

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dgasmith commented Aug 18, 2018

A standard test suite for QC programs should be curated that run over several dimensions at a minimum:

Driver: energy/gradient/Hessian
Reference: UHF/RHF
Relevant procedures: optimization

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dgasmith added this to the v0.4.0 milestone

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dgasmith commented Feb 28, 2019

This has been somewhat started here from #36.

dgasmith pushed a commit that referenced this issue


Merge pull request #2 from baritone-tut0211/HOMO_LUMO

6c0c130

Homo lumo

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